3QZP

Staphylococcus aureus IsdA NEAT domain in complex with cobalt-protoporphyrin IX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	52.465, 51.707, 55.747
Unit cell angles	90.00, 92.08, 90.00

Refinement procedure

Resolution	45.000 - 1.900
R-factor	0.1805
Rwork	0.178
R-free	0.22250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2itf
RMSD bond length	0.013
RMSD bond angle	2.934
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.091	0.041	0.341
Number of reflections	22960
<I/σ(I)>	8.3
Completeness [%]	96.6	98.6	78.1
Redundancy	3.3	3.5	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.5	293	1.5 M ammonium sulfate, 0.1 M citrate, pH 3.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K